REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q63_1_A DATA FIRST_RESID 9 DATA SEQUENCE RTVVVERQIS HPPEKLWRAL TQPHLIEEWL XKNDFKPAVG HRFNISADWG DATA SEQUENCE GVLDCEVLAV EPNKTLSYTW NLAHQDPAFD LRSVVTFTLT PTPTGTHLRX DATA SEQUENCE EQSGFRPDQR RAYGGAKXGW PQFFEKLEQL LD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.438 176.300 0.230 0.000 0.893 9 R CA 0.000 56.112 56.100 0.020 0.000 0.921 9 R CB 0.000 30.126 30.300 -0.290 0.000 0.687 10 T N 0.864 115.549 114.554 0.218 0.000 2.886 10 T HA 0.463 4.813 4.350 0.000 0.000 0.292 10 T C -0.682 174.171 174.700 0.254 0.000 1.012 10 T CA -0.556 61.689 62.100 0.242 0.000 0.982 10 T CB 2.323 71.246 68.868 0.092 0.000 1.018 10 T HN 0.201 nan 8.240 nan 0.000 0.451 11 V N 3.688 123.738 119.914 0.227 0.000 2.370 11 V HA 0.543 4.663 4.120 0.000 0.000 0.283 11 V C -0.333 175.708 176.094 -0.088 0.000 1.023 11 V CA -0.584 61.749 62.300 0.055 0.000 0.857 11 V CB 1.533 33.365 31.823 0.016 0.000 0.985 11 V HN 0.706 nan 8.190 nan 0.000 0.443 12 V N 5.773 125.620 119.914 -0.113 0.000 2.540 12 V HA 0.619 4.740 4.120 0.000 0.000 0.302 12 V C -0.391 175.574 176.094 -0.215 0.000 1.035 12 V CA -0.575 61.623 62.300 -0.169 0.000 0.873 12 V CB 2.029 33.795 31.823 -0.096 0.000 0.992 12 V HN 0.577 nan 8.190 nan 0.000 0.428 13 V N 4.290 124.015 119.914 -0.316 0.000 2.709 13 V HA 0.591 4.711 4.120 0.000 0.000 0.308 13 V C -0.491 175.397 176.094 -0.345 0.000 1.062 13 V CA -0.579 61.477 62.300 -0.407 0.000 0.901 13 V CB 2.166 33.576 31.823 -0.689 0.000 1.003 13 V HN 0.980 nan 8.190 nan 0.000 0.425 14 E N 3.172 123.224 120.200 -0.246 0.000 2.343 14 E HA 0.833 5.183 4.350 0.000 0.000 0.270 14 E C -1.004 175.542 176.600 -0.090 0.000 0.895 14 E CA -1.090 55.230 56.400 -0.133 0.000 0.767 14 E CB 3.463 33.156 29.700 -0.013 0.000 1.248 14 E HN 0.533 nan 8.360 nan 0.000 0.440 15 R N 1.219 121.671 120.500 -0.080 0.000 2.604 15 R HA 0.116 4.456 4.340 0.000 0.000 0.261 15 R C -1.825 174.455 176.300 -0.033 0.000 1.080 15 R CA -0.652 55.467 56.100 0.032 0.000 0.917 15 R CB 1.699 32.151 30.300 0.254 0.000 1.252 15 R HN 0.386 nan 8.270 nan 0.000 0.456 16 Q N 4.334 124.165 119.800 0.052 0.000 2.322 16 Q HA 0.335 4.676 4.340 0.000 0.000 0.256 16 Q C -0.901 175.129 176.000 0.050 0.000 0.960 16 Q CA -0.180 55.669 55.803 0.077 0.000 0.934 16 Q CB 0.788 29.591 28.738 0.107 0.000 1.200 16 Q HN 0.404 nan 8.270 nan 0.000 0.435 17 I N 3.181 123.774 120.570 0.038 0.000 2.353 17 I HA 0.189 4.359 4.170 0.000 0.000 0.293 17 I C 0.106 176.233 176.117 0.017 0.000 0.992 17 I CA -0.362 60.966 61.300 0.047 0.000 1.268 17 I CB 1.524 39.549 38.000 0.042 0.000 1.387 17 I HN 0.645 nan 8.210 nan 0.000 0.478 18 S N 6.126 121.788 115.700 -0.064 0.000 2.815 18 S HA 0.218 4.689 4.470 0.000 0.000 0.254 18 S C -0.029 174.244 174.600 -0.545 0.000 1.197 18 S CA -0.226 57.823 58.200 -0.251 0.000 1.216 18 S CB -0.707 62.321 63.200 -0.286 0.000 0.871 18 S HN 0.479 nan 8.310 nan 0.000 0.473 19 H N 0.892 119.958 119.070 -0.007 0.000 3.016 19 H HA 0.355 4.911 4.556 0.001 0.000 0.362 19 H C -2.937 172.391 175.328 -0.001 0.000 1.233 19 H CA -1.850 54.194 56.048 -0.007 0.000 1.124 19 H CB 1.494 31.244 29.762 -0.021 0.000 1.850 19 H HN 0.058 nan 8.280 nan 0.000 0.549 20 P HA 0.020 nan 4.420 nan 0.000 0.272 20 P C -1.996 175.349 177.300 0.076 0.000 1.223 20 P CA -1.105 62.040 63.100 0.075 0.000 0.784 20 P CB 1.127 32.862 31.700 0.059 0.000 0.923 21 P HA -0.215 nan 4.420 nan 0.000 0.215 21 P C 1.119 178.480 177.300 0.101 0.000 1.157 21 P CA 1.795 64.935 63.100 0.067 0.000 0.874 21 P CB 0.047 31.764 31.700 0.029 0.000 0.790 22 E N 0.367 120.608 120.200 0.068 0.000 2.130 22 E HA -0.183 4.167 4.350 0.000 0.000 0.196 22 E C 2.177 178.853 176.600 0.127 0.000 0.998 22 E CA 1.370 57.827 56.400 0.095 0.000 0.806 22 E CB -0.780 28.949 29.700 0.048 0.000 0.738 22 E HN 0.348 nan 8.360 nan 0.000 0.459 23 K N 0.125 120.570 120.400 0.075 0.000 2.103 23 K HA -0.015 4.305 4.320 0.000 0.000 0.204 23 K C 2.046 178.636 176.600 -0.017 0.000 1.052 23 K CA 0.614 56.917 56.287 0.026 0.000 0.945 23 K CB -0.058 32.448 32.500 0.010 0.000 0.722 23 K HN 0.144 nan 8.250 nan 0.000 0.443 24 L N 0.276 121.501 121.223 0.004 0.000 2.044 24 L HA -0.162 4.178 4.340 0.000 0.000 0.205 24 L C 2.245 179.084 176.870 -0.051 0.000 1.075 24 L CA 0.999 55.793 54.840 -0.075 0.000 0.747 24 L CB -0.412 41.616 42.059 -0.052 0.000 0.903 24 L HN 0.518 nan 8.230 nan 0.000 0.435 25 W N 1.460 122.691 121.300 -0.114 0.000 2.318 25 W HA -0.303 4.358 4.660 0.002 0.000 0.313 25 W C 2.455 178.921 176.519 -0.088 0.000 1.221 25 W CA 1.890 59.180 57.345 -0.093 0.000 1.266 25 W CB -0.220 29.217 29.460 -0.038 0.000 1.150 25 W HN 0.196 nan 8.180 nan 0.000 0.496 26 R N 0.089 120.616 120.500 0.044 0.000 2.081 26 R HA -0.131 4.209 4.340 0.000 0.000 0.235 26 R C 2.462 178.666 176.300 -0.161 0.000 1.131 26 R CA 1.754 57.825 56.100 -0.048 0.000 0.960 26 R CB -1.017 29.294 30.300 0.019 0.000 0.856 26 R HN 0.124 nan 8.270 nan 0.000 0.436 27 A N 0.809 123.532 122.820 -0.161 0.000 2.067 27 A HA -0.051 4.269 4.320 0.000 0.000 0.219 27 A C 1.971 179.502 177.584 -0.088 0.000 1.158 27 A CA 1.002 52.957 52.037 -0.137 0.000 0.661 27 A CB -0.236 18.655 19.000 -0.182 0.000 0.801 27 A HN 0.190 nan 8.150 nan 0.000 0.452 28 L N -0.881 120.153 121.223 -0.314 0.000 2.477 28 L HA 0.023 4.364 4.340 0.000 0.000 0.220 28 L C 2.066 178.533 176.870 -0.673 0.000 1.106 28 L CA 1.318 55.889 54.840 -0.448 0.000 0.851 28 L CB 0.131 41.756 42.059 -0.724 0.000 0.994 28 L HN 0.559 nan 8.230 nan 0.000 0.462 29 T N -5.254 108.928 114.554 -0.620 0.000 3.043 29 T HA 0.180 4.530 4.350 0.000 0.000 0.272 29 T C 0.613 175.217 174.700 -0.159 0.000 0.990 29 T CA -0.304 61.481 62.100 -0.524 0.000 0.897 29 T CB 0.325 68.899 68.868 -0.490 0.000 1.111 29 T HN 0.077 nan 8.240 nan 0.000 0.529 30 Q N 1.685 121.374 119.800 -0.184 0.000 2.347 30 Q HA 0.331 4.671 4.340 0.000 0.000 0.262 30 Q C -2.137 173.802 176.000 -0.101 0.000 0.980 30 Q CA -2.527 53.240 55.803 -0.061 0.000 0.867 30 Q CB 2.315 31.025 28.738 -0.047 0.000 1.242 30 Q HN 0.014 nan 8.270 nan 0.000 0.453 31 P HA -0.325 nan 4.420 nan 0.000 0.218 31 P C 1.077 178.350 177.300 -0.046 0.000 1.165 31 P CA 1.762 64.847 63.100 -0.024 0.000 0.922 31 P CB 0.004 31.722 31.700 0.030 0.000 0.794 32 H N -1.524 117.496 119.070 -0.083 0.000 2.457 32 H HA -0.021 4.535 4.556 0.000 0.000 0.294 32 H C 1.713 176.994 175.328 -0.079 0.000 1.064 32 H CA 1.055 57.057 56.048 -0.076 0.000 1.330 32 H CB -1.090 28.642 29.762 -0.050 0.000 1.395 32 H HN 0.091 nan 8.280 nan 0.000 0.541 33 L N 0.861 121.715 121.223 -0.615 0.000 2.127 33 L HA 0.067 4.407 4.340 0.000 0.000 0.203 33 L C 2.835 179.567 176.870 -0.231 0.000 1.080 33 L CA 0.738 55.327 54.840 -0.418 0.000 0.768 33 L CB -0.598 41.216 42.059 -0.407 0.000 0.924 33 L HN 0.182 nan 8.230 nan 0.000 0.444 34 I N -0.595 119.783 120.570 -0.320 0.000 2.208 34 I HA -0.330 3.841 4.170 0.000 0.000 0.245 34 I C 2.442 178.074 176.117 -0.810 0.000 1.097 34 I CA 1.420 62.340 61.300 -0.633 0.000 1.363 34 I CB -0.280 37.400 38.000 -0.534 0.000 1.051 34 I HN 0.381 nan 8.210 nan 0.000 0.413 35 E N 0.824 120.760 120.200 -0.441 0.000 2.160 35 E HA -0.248 4.103 4.350 0.000 0.000 0.195 35 E C 1.981 178.421 176.600 -0.267 0.000 0.991 35 E CA 1.091 57.295 56.400 -0.327 0.000 0.810 35 E CB 0.181 29.776 29.700 -0.175 0.000 0.742 35 E HN 0.392 nan 8.360 nan 0.000 0.466 36 E N 0.187 120.261 120.200 -0.209 0.000 2.051 36 E HA -0.182 4.169 4.350 0.000 0.000 0.192 36 E C 1.945 178.552 176.600 0.011 0.000 0.991 36 E CA 1.455 57.819 56.400 -0.061 0.000 0.799 36 E CB -0.505 29.200 29.700 0.009 0.000 0.748 36 E HN 0.661 nan 8.360 nan 0.000 0.449 37 W N 0.089 121.351 121.300 -0.063 0.000 2.872 37 W HA 0.361 5.022 4.660 0.002 0.000 0.266 37 W C 0.867 177.359 176.519 -0.045 0.000 1.276 37 W CA -0.272 57.066 57.345 -0.013 0.000 1.471 37 W CB -0.157 29.289 29.460 -0.024 0.000 1.071 37 W HN -0.124 nan 8.180 nan 0.000 0.619 41 N N -0.273 118.369 118.700 -0.097 0.000 3.043 41 N HA 0.315 5.055 4.740 0.000 0.000 0.243 41 N C -1.534 173.987 175.510 0.018 0.000 1.347 41 N CA -0.716 52.321 53.050 -0.022 0.000 0.896 41 N CB 1.203 39.669 38.487 -0.035 0.000 1.501 41 N HN 0.289 nan 8.380 nan 0.000 0.504 42 D N 0.031 120.496 120.400 0.107 0.000 2.980 42 D HA 0.145 4.786 4.640 0.000 0.000 0.333 42 D C -0.787 175.538 176.300 0.042 0.000 1.356 42 D CA -0.337 53.710 54.000 0.079 0.000 0.847 42 D CB -0.500 40.358 40.800 0.097 0.000 1.122 42 D HN 0.396 nan 8.370 nan 0.000 0.475 43 F N 1.810 121.551 119.950 -0.347 0.000 2.496 43 F HA 0.329 4.856 4.527 -0.000 0.000 0.344 43 F C 0.163 175.623 175.800 -0.566 0.000 1.155 43 F CA 0.144 57.644 58.000 -0.835 0.000 1.302 43 F CB 0.794 39.264 39.000 -0.883 0.000 1.159 43 F HN -0.075 nan 8.300 nan 0.000 0.595 44 K N 6.321 125.643 120.400 -1.797 0.000 2.535 44 K HA 0.378 4.698 4.320 0.000 0.000 0.251 44 K C -2.810 172.922 176.600 -1.446 0.000 0.942 44 K CA -1.962 53.522 56.287 -1.338 0.000 0.798 44 K CB 2.173 33.831 32.500 -1.403 0.000 1.267 44 K HN 0.212 nan 8.250 nan 0.000 0.434 45 P HA 0.084 nan 4.420 nan 0.000 0.237 45 P C -1.548 175.667 177.300 -0.143 0.000 1.701 45 P CA 0.138 63.093 63.100 -0.241 0.000 0.955 45 P CB 0.241 31.995 31.700 0.090 0.000 1.937 46 A N 0.585 123.266 122.820 -0.231 0.000 2.381 46 A HA 0.424 4.744 4.320 0.000 0.000 0.299 46 A C -0.267 177.332 177.584 0.025 0.000 1.049 46 A CA -0.646 51.347 52.037 -0.074 0.000 0.715 46 A CB 1.204 20.138 19.000 -0.110 0.000 1.222 46 A HN -0.007 nan 8.150 nan 0.000 0.428 47 V N 2.249 122.209 119.914 0.077 0.000 2.617 47 V HA 0.378 4.498 4.120 0.000 0.000 0.304 47 V C 1.661 177.820 176.094 0.108 0.000 1.040 47 V CA 2.040 64.408 62.300 0.114 0.000 1.149 47 V CB 0.425 32.311 31.823 0.106 0.000 0.914 47 V HN 2.140 nan 8.190 nan 0.000 0.487 48 G N 2.566 111.442 108.800 0.128 0.000 2.217 48 G HA2 -0.260 3.700 3.960 0.000 0.000 0.246 48 G HA3 -0.260 3.700 3.960 0.000 0.000 0.246 48 G C 0.393 175.360 174.900 0.112 0.000 0.990 48 G CA 0.315 45.477 45.100 0.104 0.000 0.627 48 G HN 1.020 nan 8.290 nan 0.000 0.522 49 H N 1.913 121.005 119.070 0.035 0.000 2.929 49 H HA 0.418 4.974 4.556 0.000 0.000 0.317 49 H C 0.371 175.780 175.328 0.135 0.000 1.031 49 H CA 0.198 56.258 56.048 0.020 0.000 1.466 49 H CB 0.320 30.019 29.762 -0.105 0.000 1.482 49 H HN 0.365 nan 8.280 nan 0.000 0.561 50 R N 5.192 125.437 120.500 -0.426 0.000 2.407 50 R HA 0.351 4.691 4.340 0.000 0.000 0.303 50 R C -0.751 175.339 176.300 -0.350 0.000 0.981 50 R CA -0.479 55.459 56.100 -0.270 0.000 0.905 50 R CB 1.043 31.234 30.300 -0.182 0.000 1.099 50 R HN 0.526 nan 8.270 nan 0.000 0.459 51 F N -0.979 118.773 119.950 -0.330 0.000 2.831 51 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 51 F C -1.548 174.165 175.800 -0.145 0.000 1.174 51 F CA -1.363 56.504 58.000 -0.221 0.000 0.918 51 F CB 1.490 40.430 39.000 -0.100 0.000 1.364 51 F HN 0.294 nan 8.300 nan 0.000 0.475 52 N N -0.009 118.647 118.700 -0.073 0.000 2.321 52 N HA 0.725 5.465 4.740 0.000 0.000 0.290 52 N C -1.820 173.634 175.510 -0.094 0.000 1.212 52 N CA -0.697 52.221 53.050 -0.220 0.000 0.767 52 N CB 2.824 41.210 38.487 -0.169 0.000 1.494 52 N HN 0.615 nan 8.380 nan 0.000 0.479 53 I N 1.134 121.559 120.570 -0.242 0.000 2.418 53 I HA 0.448 4.619 4.170 0.000 0.000 0.287 53 I C -0.575 175.365 176.117 -0.297 0.000 1.008 53 I CA -0.451 60.702 61.300 -0.246 0.000 1.104 53 I CB 1.310 39.080 38.000 -0.384 0.000 1.264 53 I HN 0.614 nan 8.210 nan 0.000 0.438 54 S N 4.597 120.139 115.700 -0.264 0.000 2.627 54 S HA 0.923 5.394 4.470 0.000 0.000 0.283 54 S C -0.701 173.691 174.600 -0.348 0.000 1.127 54 S CA -0.807 57.203 58.200 -0.316 0.000 0.863 54 S CB 2.297 65.337 63.200 -0.266 0.000 1.121 54 S HN 0.665 nan 8.310 nan 0.000 0.479 55 A N 0.491 122.996 122.820 -0.525 0.000 2.330 55 A HA 0.651 4.971 4.320 0.000 0.000 0.329 55 A C 0.363 177.623 177.584 -0.540 0.000 1.135 55 A CA -0.720 50.964 52.037 -0.588 0.000 0.817 55 A CB 0.433 18.812 19.000 -1.034 0.000 1.269 55 A HN 0.844 nan 8.150 nan 0.000 0.469 56 D N 0.882 121.110 120.400 -0.286 0.000 2.265 56 D HA -0.130 4.510 4.640 0.000 0.000 0.208 56 D C 1.217 177.481 176.300 -0.059 0.000 0.977 56 D CA 1.439 55.365 54.000 -0.122 0.000 0.871 56 D CB 0.016 40.818 40.800 0.005 0.000 0.925 56 D HN 0.849 nan 8.370 nan 0.000 0.485 57 W N -0.395 120.892 121.300 -0.023 0.000 3.256 57 W HA 0.400 5.058 4.660 -0.002 0.000 0.269 57 W C 0.870 177.372 176.519 -0.027 0.000 1.310 57 W CA 0.439 57.771 57.345 -0.022 0.000 1.673 57 W CB -0.260 29.189 29.460 -0.018 0.000 1.115 57 W HN 0.078 nan 8.180 nan 0.000 0.686 58 G N 0.419 109.033 108.800 -0.311 0.000 2.307 58 G HA2 -0.206 3.755 3.960 0.000 0.000 0.210 58 G HA3 -0.206 3.755 3.960 0.000 0.000 0.210 58 G C 0.731 175.370 174.900 -0.435 0.000 1.005 58 G CA -0.398 44.556 45.100 -0.244 0.000 0.634 58 G HN 0.587 nan 8.290 nan 0.000 0.496 59 G N -0.314 107.878 108.800 -1.014 0.000 2.484 59 G HA2 0.567 4.527 3.960 0.000 0.000 0.235 59 G HA3 0.567 4.527 3.960 0.000 0.000 0.235 59 G C -0.193 174.379 174.900 -0.546 0.000 1.282 59 G CA 0.910 45.519 45.100 -0.820 0.000 0.857 59 G HN 1.509 nan 8.290 nan 0.000 0.571 60 V N 3.113 122.839 119.914 -0.314 0.000 3.120 60 V HA 0.706 4.826 4.120 0.000 0.000 0.303 60 V C -1.047 174.906 176.094 -0.235 0.000 1.238 60 V CA -0.953 61.180 62.300 -0.277 0.000 1.008 60 V CB 1.983 33.672 31.823 -0.222 0.000 1.064 60 V HN 0.697 nan 8.190 nan 0.000 0.434 61 L N 3.503 124.544 121.223 -0.304 0.000 2.354 61 L HA 0.704 5.045 4.340 0.000 0.000 0.269 61 L C -1.316 175.357 176.870 -0.327 0.000 1.005 61 L CA -0.776 53.861 54.840 -0.340 0.000 0.819 61 L CB 2.247 43.942 42.059 -0.606 0.000 1.311 61 L HN 0.565 nan 8.230 nan 0.000 0.423 62 D N 1.076 121.318 120.400 -0.264 0.000 2.256 62 D HA 0.543 5.183 4.640 0.000 0.000 0.240 62 D C -0.984 175.130 176.300 -0.309 0.000 1.062 62 D CA -0.006 53.833 54.000 -0.268 0.000 0.832 62 D CB 1.660 42.365 40.800 -0.158 0.000 1.135 62 D HN 0.371 nan 8.370 nan 0.000 0.484 63 C N 1.320 120.304 119.300 -0.527 0.000 2.994 63 C HA 0.720 5.180 4.460 0.000 0.000 0.304 63 C C -0.265 174.456 174.990 -0.450 0.000 1.273 63 C CA -0.908 57.783 59.018 -0.545 0.000 1.537 63 C CB 2.143 29.256 27.740 -1.044 0.000 2.001 63 C HN 0.624 nan 8.230 nan 0.000 0.471 64 E N 0.416 120.595 120.200 -0.036 0.000 2.308 64 E HA 0.545 4.896 4.350 0.000 0.000 0.275 64 E C -1.504 175.326 176.600 0.385 0.000 0.890 64 E CA -0.353 56.135 56.400 0.146 0.000 0.754 64 E CB 1.922 31.673 29.700 0.085 0.000 1.207 64 E HN 0.517 nan 8.360 nan 0.000 0.426 65 V N 6.144 126.318 119.914 0.435 0.000 2.479 65 V HA 0.036 4.156 4.120 0.000 0.000 0.281 65 V C 1.154 177.433 176.094 0.309 0.000 1.031 65 V CA 0.423 62.985 62.300 0.438 0.000 1.038 65 V CB 0.720 32.703 31.823 0.267 0.000 0.981 65 V HN 0.777 nan 8.190 nan 0.000 0.478 66 L N 3.910 125.328 121.223 0.324 0.000 2.286 66 L HA 0.493 4.833 4.340 0.000 0.000 0.203 66 L C 0.948 177.936 176.870 0.197 0.000 1.068 66 L CA 0.844 55.817 54.840 0.222 0.000 0.811 66 L CB 0.070 42.246 42.059 0.196 0.000 0.989 66 L HN 0.727 nan 8.230 nan 0.000 0.467 67 A N -0.278 122.684 122.820 0.237 0.000 2.520 67 A HA 0.692 5.012 4.320 0.000 0.000 0.298 67 A C -1.368 176.386 177.584 0.283 0.000 1.051 67 A CA -0.335 51.830 52.037 0.214 0.000 0.690 67 A CB 1.937 21.041 19.000 0.173 0.000 1.281 67 A HN -0.163 nan 8.150 nan 0.000 0.402 68 V N 1.692 121.764 119.914 0.262 0.000 2.524 68 V HA 0.531 4.651 4.120 0.000 0.000 0.297 68 V C -0.449 175.803 176.094 0.263 0.000 1.035 68 V CA -0.259 62.252 62.300 0.352 0.000 0.867 68 V CB 1.510 33.525 31.823 0.320 0.000 1.004 68 V HN 0.948 nan 8.190 nan 0.000 0.426 69 E N 5.805 126.164 120.200 0.266 0.000 2.580 69 E HA 0.387 4.738 4.350 0.000 0.000 0.248 69 E C -2.793 173.632 176.600 -0.292 0.000 1.018 69 E CA -2.120 54.301 56.400 0.035 0.000 0.775 69 E CB 2.033 31.759 29.700 0.043 0.000 1.378 69 E HN 0.408 nan 8.360 nan 0.000 0.401 70 P HA -0.165 nan 4.420 nan 0.000 0.258 70 P C -0.595 175.933 177.300 -1.286 0.000 1.136 70 P CA 0.826 63.219 63.100 -1.178 0.000 0.761 70 P CB 0.185 31.577 31.700 -0.513 0.000 0.724 71 N N 1.358 118.796 118.700 -2.104 0.000 2.815 71 N HA -0.214 4.526 4.740 0.000 0.000 0.247 71 N C 0.553 175.875 175.510 -0.313 0.000 1.030 71 N CA 1.539 54.128 53.050 -0.770 0.000 0.881 71 N CB -1.013 37.212 38.487 -0.437 0.000 1.134 71 N HN 0.577 nan 8.380 nan 0.000 0.582 72 K N -1.046 119.160 120.400 -0.325 0.000 2.494 72 K HA 0.178 4.498 4.320 0.000 0.000 0.201 72 K C -0.038 176.652 176.600 0.150 0.000 1.338 72 K CA 0.731 56.998 56.287 -0.034 0.000 0.935 72 K CB 0.755 33.217 32.500 -0.065 0.000 1.514 72 K HN 0.021 nan 8.250 nan 0.000 0.490 73 T N 1.627 116.316 114.554 0.226 0.000 2.952 73 T HA 0.502 4.853 4.350 0.000 0.000 0.305 73 T C -1.857 173.157 174.700 0.523 0.000 1.064 73 T CA -0.613 61.689 62.100 0.336 0.000 1.008 73 T CB 2.200 71.188 68.868 0.198 0.000 1.078 73 T HN -0.005 nan 8.240 nan 0.000 0.459 74 L N 2.270 123.776 121.223 0.472 0.000 2.470 74 L HA 0.856 5.196 4.340 0.000 0.000 0.268 74 L C -0.949 176.140 176.870 0.364 0.000 0.964 74 L CA -0.079 55.034 54.840 0.456 0.000 0.839 74 L CB 2.070 44.317 42.059 0.313 0.000 1.276 74 L HN 0.680 nan 8.230 nan 0.000 0.403 75 S N 3.831 119.732 115.700 0.335 0.000 2.549 75 S HA 0.916 5.386 4.470 0.000 0.000 0.280 75 S C -1.666 173.149 174.600 0.358 0.000 1.109 75 S CA -0.308 57.994 58.200 0.170 0.000 0.905 75 S CB 1.050 64.320 63.200 0.116 0.000 1.081 75 S HN 0.697 nan 8.310 nan 0.000 0.477 76 Y N -0.726 119.768 120.300 0.325 0.000 2.624 76 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 76 Y C 0.030 176.109 175.900 0.298 0.000 1.155 76 Y CA -1.082 57.240 58.100 0.370 0.000 1.046 76 Y CB 0.197 39.022 38.460 0.608 0.000 1.316 76 Y HN 0.633 nan 8.280 nan 0.000 0.457 77 T N -1.721 113.091 114.554 0.430 0.000 2.766 77 T HA 0.192 4.543 4.350 0.000 0.000 0.295 77 T C -0.897 174.080 174.700 0.463 0.000 1.024 77 T CA -0.214 62.068 62.100 0.303 0.000 1.018 77 T CB 1.298 70.265 68.868 0.166 0.000 1.002 77 T HN 0.963 nan 8.240 nan 0.000 0.532 78 W N 2.477 123.843 121.300 0.110 0.000 2.320 78 W HA 0.316 4.977 4.660 0.001 0.000 0.287 78 W C -1.822 174.729 176.519 0.053 0.000 1.041 78 W CA -0.757 56.663 57.345 0.124 0.000 1.148 78 W CB 0.482 30.061 29.460 0.199 0.000 1.046 78 W HN 0.788 nan 8.180 nan 0.000 0.295 79 N N 3.355 122.130 118.700 0.125 0.000 2.469 79 N HA 0.692 5.432 4.740 0.000 0.000 0.286 79 N C -1.745 173.778 175.510 0.021 0.000 1.275 79 N CA -0.712 52.393 53.050 0.092 0.000 0.790 79 N CB 2.296 40.817 38.487 0.057 0.000 1.446 79 N HN 0.300 nan 8.380 nan 0.000 0.501 80 L N 0.166 121.430 121.223 0.068 0.000 2.562 80 L HA 0.675 5.015 4.340 0.000 0.000 0.266 80 L C -1.287 175.648 176.870 0.108 0.000 0.949 80 L CA -0.655 54.227 54.840 0.068 0.000 0.879 80 L CB 1.343 43.468 42.059 0.109 0.000 1.278 80 L HN 0.688 nan 8.230 nan 0.000 0.404 81 A N 3.998 126.865 122.820 0.078 0.000 2.320 81 A HA 0.637 4.958 4.320 0.000 0.000 0.287 81 A C -0.842 176.829 177.584 0.145 0.000 1.181 81 A CA -0.076 52.014 52.037 0.088 0.000 0.831 81 A CB 0.002 19.021 19.000 0.032 0.000 1.102 81 A HN 0.827 nan 8.150 nan 0.000 0.513 82 H N 1.629 120.743 119.070 0.074 0.000 3.029 82 H HA 0.186 4.742 4.556 -0.001 0.000 0.358 82 H C 0.484 175.870 175.328 0.097 0.000 1.129 82 H CA -0.263 55.841 56.048 0.093 0.000 1.230 82 H CB 1.726 31.581 29.762 0.156 0.000 1.827 82 H HN 0.891 nan 8.280 nan 0.000 0.530 83 Q N 2.051 121.861 119.800 0.018 0.000 2.197 83 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 83 Q C -0.113 176.036 176.000 0.248 0.000 0.984 83 Q CA 1.255 57.117 55.803 0.098 0.000 0.869 83 Q CB 0.241 28.980 28.738 0.002 0.000 0.906 83 Q HN 0.463 nan 8.270 nan 0.000 0.426 84 D N 0.487 121.210 120.400 0.539 0.000 2.325 84 D HA 0.042 4.682 4.640 0.000 0.000 0.251 84 D C -1.670 174.765 176.300 0.225 0.000 1.196 84 D CA -2.076 52.140 54.000 0.360 0.000 0.866 84 D CB 1.467 42.525 40.800 0.430 0.000 1.101 84 D HN 0.123 nan 8.370 nan 0.000 0.476 85 P HA -0.176 nan 4.420 nan 0.000 0.220 85 P C 0.941 178.239 177.300 -0.003 0.000 1.144 85 P CA 0.806 63.943 63.100 0.061 0.000 0.800 85 P CB 0.272 31.993 31.700 0.036 0.000 0.772 86 A N -1.191 121.562 122.820 -0.111 0.000 2.014 86 A HA -0.055 4.265 4.320 0.000 0.000 0.218 86 A C 1.604 178.945 177.584 -0.404 0.000 1.163 86 A CA 1.028 52.877 52.037 -0.314 0.000 0.652 86 A CB -1.218 17.458 19.000 -0.540 0.000 0.808 86 A HN 0.126 nan 8.150 nan 0.000 0.449 87 F N -0.759 119.170 119.950 -0.035 0.000 2.704 87 F HA 0.204 4.732 4.527 0.003 0.000 0.304 87 F C 0.381 176.203 175.800 0.036 0.000 1.094 87 F CA -0.767 57.189 58.000 -0.074 0.000 1.275 87 F CB 0.149 38.907 39.000 -0.404 0.000 1.073 87 F HN 0.088 nan 8.300 nan 0.000 0.586 88 D N 1.847 122.377 120.400 0.216 0.000 2.508 88 D HA 0.128 4.768 4.640 0.000 0.000 0.224 88 D C -0.490 175.897 176.300 0.145 0.000 1.171 88 D CA 0.082 54.200 54.000 0.196 0.000 1.006 88 D CB -0.037 40.862 40.800 0.164 0.000 1.073 88 D HN -0.061 nan 8.370 nan 0.000 0.513 89 L N 3.557 124.879 121.223 0.166 0.000 2.305 89 L HA 0.479 4.819 4.340 0.000 0.000 0.281 89 L C -0.675 176.255 176.870 0.100 0.000 1.085 89 L CA -0.022 54.904 54.840 0.143 0.000 0.813 89 L CB 0.678 42.869 42.059 0.220 0.000 1.157 89 L HN 0.156 nan 8.230 nan 0.000 0.436 90 R N 3.629 124.155 120.500 0.043 0.000 2.483 90 R HA 0.622 4.962 4.340 0.000 0.000 0.303 90 R C -1.085 175.190 176.300 -0.041 0.000 0.987 90 R CA -0.444 55.673 56.100 0.028 0.000 0.881 90 R CB 1.480 31.793 30.300 0.021 0.000 1.177 90 R HN 0.837 nan 8.270 nan 0.000 0.451 91 S N -0.007 115.689 115.700 -0.007 0.000 2.625 91 S HA 0.669 5.139 4.470 0.000 0.000 0.271 91 S C -0.991 173.607 174.600 -0.003 0.000 1.161 91 S CA -0.728 57.409 58.200 -0.105 0.000 0.820 91 S CB 2.107 65.117 63.200 -0.316 0.000 1.137 91 S HN 0.100 nan 8.310 nan 0.000 0.470 92 V N 1.439 121.310 119.914 -0.072 0.000 2.604 92 V HA 0.747 4.867 4.120 0.000 0.000 0.305 92 V C -0.521 175.481 176.094 -0.153 0.000 1.043 92 V CA -0.590 61.685 62.300 -0.041 0.000 0.888 92 V CB 1.634 33.435 31.823 -0.036 0.000 0.995 92 V HN 1.173 nan 8.190 nan 0.000 0.429 93 V N 1.283 121.073 119.914 -0.208 0.000 2.448 93 V HA 0.838 4.958 4.120 0.000 0.000 0.295 93 V C -0.305 175.458 176.094 -0.552 0.000 1.025 93 V CA -0.188 61.832 62.300 -0.467 0.000 0.859 93 V CB 1.508 33.020 31.823 -0.519 0.000 0.988 93 V HN 0.818 nan 8.190 nan 0.000 0.431 94 T N 5.809 120.018 114.554 -0.575 0.000 2.879 94 T HA 0.682 5.033 4.350 0.000 0.000 0.290 94 T C -0.910 173.499 174.700 -0.484 0.000 0.993 94 T CA -0.017 61.847 62.100 -0.394 0.000 0.975 94 T CB 1.026 69.793 68.868 -0.169 0.000 0.981 94 T HN 0.504 nan 8.240 nan 0.000 0.439 95 F N 1.893 121.796 119.950 -0.078 0.000 2.420 95 F HA 0.546 5.073 4.527 -0.000 0.000 0.342 95 F C 0.970 176.796 175.800 0.043 0.000 1.113 95 F CA -0.634 57.343 58.000 -0.039 0.000 1.059 95 F CB 1.662 40.642 39.000 -0.033 0.000 1.128 95 F HN 0.332 nan 8.300 nan 0.000 0.475 96 T N 4.993 119.671 114.554 0.206 0.000 2.840 96 T HA 0.572 4.922 4.350 0.000 0.000 0.287 96 T C -0.826 173.976 174.700 0.170 0.000 0.991 96 T CA -0.527 61.675 62.100 0.170 0.000 0.964 96 T CB 0.884 69.819 68.868 0.111 0.000 0.954 96 T HN 0.128 nan 8.240 nan 0.000 0.438 97 L N 3.252 124.578 121.223 0.173 0.000 2.296 97 L HA 0.579 4.920 4.340 0.000 0.000 0.286 97 L C 0.451 177.394 176.870 0.121 0.000 1.023 97 L CA -0.195 54.731 54.840 0.143 0.000 0.812 97 L CB 1.600 43.752 42.059 0.153 0.000 1.223 97 L HN 0.596 nan 8.230 nan 0.000 0.421 98 T N 4.093 118.733 114.554 0.142 0.000 2.833 98 T HA 0.427 4.778 4.350 0.000 0.000 0.297 98 T C -2.574 172.185 174.700 0.098 0.000 1.015 98 T CA -1.287 60.882 62.100 0.115 0.000 0.963 98 T CB 1.552 70.501 68.868 0.135 0.000 0.955 98 T HN 0.207 nan 8.240 nan 0.000 0.449 99 P HA 0.257 nan 4.420 nan 0.000 0.268 99 P C -0.107 177.216 177.300 0.039 0.000 1.205 99 P CA -0.050 63.075 63.100 0.042 0.000 0.771 99 P CB 0.540 32.252 31.700 0.019 0.000 0.858 100 T N -0.793 113.783 114.554 0.037 0.000 2.841 100 T HA 0.474 4.825 4.350 0.000 0.000 0.296 100 T C -2.292 172.418 174.700 0.016 0.000 1.166 100 T CA -2.005 60.111 62.100 0.026 0.000 1.007 100 T CB 1.025 69.916 68.868 0.040 0.000 1.253 100 T HN -0.014 nan 8.240 nan 0.000 0.511 101 P HA -0.069 nan 4.420 nan 0.000 0.216 101 P C 1.603 178.902 177.300 -0.002 0.000 1.150 101 P CA 1.748 64.849 63.100 0.002 0.000 0.843 101 P CB -0.108 31.592 31.700 -0.001 0.000 0.787 102 T N -5.736 108.817 114.554 -0.002 0.000 3.065 102 T HA 0.448 4.798 4.350 0.000 0.000 0.252 102 T C 1.051 175.737 174.700 -0.023 0.000 1.099 102 T CA 0.738 62.829 62.100 -0.016 0.000 1.063 102 T CB 0.149 69.007 68.868 -0.016 0.000 0.948 102 T HN 0.229 nan 8.240 nan 0.000 0.506 103 G N 0.364 109.164 108.800 0.001 0.000 2.492 103 G HA2 0.397 4.358 3.960 0.000 0.000 0.065 103 G HA3 0.397 4.358 3.960 0.000 0.000 0.065 103 G C -1.236 173.689 174.900 0.042 0.000 0.956 103 G CA -0.022 45.085 45.100 0.012 0.000 1.223 103 G HN 0.469 nan 8.290 nan 0.000 0.511 104 T N 0.762 115.350 114.554 0.057 0.000 2.952 104 T HA 0.541 4.891 4.350 0.000 0.000 0.305 104 T C -1.425 173.335 174.700 0.101 0.000 1.064 104 T CA -0.507 61.639 62.100 0.077 0.000 1.008 104 T CB 1.817 70.724 68.868 0.064 0.000 1.078 104 T HN 0.698 nan 8.240 nan 0.000 0.459 105 H N 3.026 122.120 119.070 0.040 0.000 2.562 105 H HA 0.593 5.149 4.556 0.001 0.000 0.314 105 H C -1.415 173.954 175.328 0.069 0.000 1.079 105 H CA -0.635 55.443 56.048 0.050 0.000 1.349 105 H CB 1.059 30.845 29.762 0.039 0.000 1.432 105 H HN 0.407 nan 8.280 nan 0.000 0.479 106 L N 6.191 127.204 121.223 -0.350 0.000 2.333 106 L HA 0.444 4.784 4.340 0.000 0.000 0.280 106 L C -0.541 176.242 176.870 -0.145 0.000 1.004 106 L CA -0.475 54.279 54.840 -0.144 0.000 0.820 106 L CB 1.331 43.347 42.059 -0.072 0.000 1.247 106 L HN 0.734 nan 8.230 nan 0.000 0.416 110 Q N 2.338 121.969 119.800 -0.282 0.000 2.348 110 Q HA 0.496 4.836 4.340 0.000 0.000 0.265 110 Q C -1.308 174.673 176.000 -0.031 0.000 0.998 110 Q CA -0.284 55.403 55.803 -0.194 0.000 0.831 110 Q CB 1.358 30.038 28.738 -0.097 0.000 1.251 110 Q HN 0.376 nan 8.270 nan 0.000 0.456 111 S N 1.672 117.299 115.700 -0.122 0.000 2.568 111 S HA 0.837 5.307 4.470 0.000 0.000 0.302 111 S C 0.323 174.792 174.600 -0.218 0.000 1.082 111 S CA 0.036 58.184 58.200 -0.087 0.000 1.009 111 S CB 1.779 64.946 63.200 -0.054 0.000 1.069 111 S HN 0.962 nan 8.310 nan 0.000 0.500 112 G N 0.695 109.391 108.800 -0.173 0.000 2.227 112 G HA2 -0.146 3.814 3.960 0.000 0.000 0.168 112 G HA3 -0.146 3.814 3.960 0.000 0.000 0.168 112 G C -0.224 174.557 174.900 -0.198 0.000 1.006 112 G CA -0.845 44.135 45.100 -0.200 0.000 0.684 112 G HN 0.524 nan 8.290 nan 0.000 0.489 113 F N 2.588 122.572 119.950 0.057 0.000 2.538 113 F HA 0.532 5.059 4.527 -0.000 0.000 0.371 113 F C 1.462 177.256 175.800 -0.010 0.000 1.087 113 F CA -0.105 57.930 58.000 0.058 0.000 1.250 113 F CB 0.569 39.642 39.000 0.122 0.000 1.110 113 F HN -0.077 nan 8.300 nan 0.000 0.570 114 R N 3.919 124.515 120.500 0.161 0.000 2.573 114 R HA 0.233 4.574 4.340 0.000 0.000 0.272 114 R C -1.703 174.614 176.300 0.029 0.000 1.009 114 R CA -1.664 54.474 56.100 0.062 0.000 1.059 114 R CB 0.498 30.823 30.300 0.042 0.000 1.112 114 R HN 0.287 nan 8.270 nan 0.000 0.517 115 P HA -0.180 nan 4.420 nan 0.000 0.218 115 P C -0.108 177.174 177.300 -0.031 0.000 1.146 115 P CA 1.402 64.475 63.100 -0.044 0.000 0.813 115 P CB 0.076 31.752 31.700 -0.041 0.000 0.778 116 D N -2.002 118.387 120.400 -0.018 0.000 2.319 116 D HA -0.046 4.594 4.640 0.000 0.000 0.230 116 D C 0.555 176.829 176.300 -0.044 0.000 1.094 116 D CA 0.174 54.154 54.000 -0.033 0.000 0.856 116 D CB -0.530 40.251 40.800 -0.032 0.000 0.915 116 D HN 0.214 nan 8.370 nan 0.000 0.517 117 Q N 0.178 119.980 119.800 0.003 0.000 2.318 117 Q HA 0.295 4.636 4.340 0.000 0.000 0.371 117 Q C 0.827 176.873 176.000 0.077 0.000 0.896 117 Q CA -0.439 55.384 55.803 0.033 0.000 1.134 117 Q CB 0.729 29.551 28.738 0.141 0.000 1.329 117 Q HN 0.129 nan 8.270 nan 0.000 0.413 118 R N 0.465 120.982 120.500 0.029 0.000 2.127 118 R HA -0.165 4.176 4.340 0.000 0.000 0.238 118 R C 1.987 178.325 176.300 0.063 0.000 1.134 118 R CA 1.273 57.414 56.100 0.070 0.000 0.975 118 R CB 0.039 30.360 30.300 0.034 0.000 0.865 118 R HN 0.195 nan 8.270 nan 0.000 0.447 119 R N 1.337 121.851 120.500 0.023 0.000 2.080 119 R HA -0.122 4.218 4.340 0.000 0.000 0.236 119 R C 2.074 178.418 176.300 0.073 0.000 1.137 119 R CA 2.084 58.206 56.100 0.037 0.000 0.943 119 R CB -0.720 29.598 30.300 0.029 0.000 0.846 119 R HN 0.190 nan 8.270 nan 0.000 0.431 120 A N -0.644 122.259 122.820 0.138 0.000 1.898 120 A HA -0.155 4.166 4.320 0.000 0.000 0.216 120 A C 2.193 179.754 177.584 -0.037 0.000 1.181 120 A CA 1.435 53.613 52.037 0.235 0.000 0.620 120 A CB -1.036 18.248 19.000 0.474 0.000 0.819 120 A HN 0.603 nan 8.150 nan 0.000 0.442 121 Y N 0.892 120.973 120.300 -0.364 0.000 2.097 121 Y HA -0.104 4.446 4.550 0.000 0.000 0.282 121 Y C 2.474 178.101 175.900 -0.456 0.000 1.152 121 Y CA 1.660 59.250 58.100 -0.849 0.000 1.136 121 Y CB -0.922 37.244 38.460 -0.489 0.000 0.975 121 Y HN 0.204 nan 8.280 nan 0.000 0.498 122 G N -0.718 107.887 108.800 -0.324 0.000 2.418 122 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 122 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 122 G C 1.899 176.648 174.900 -0.251 0.000 1.158 122 G CA 0.727 45.636 45.100 -0.318 0.000 0.771 122 G HN 0.644 nan 8.290 nan 0.000 0.545 123 G N 0.919 109.632 108.800 -0.146 0.000 2.432 123 G HA2 0.069 4.029 3.960 0.000 0.000 0.219 123 G HA3 0.069 4.029 3.960 0.000 0.000 0.219 123 G C 1.951 176.783 174.900 -0.113 0.000 1.135 123 G CA 1.462 46.512 45.100 -0.083 0.000 0.767 123 G HN 0.635 nan 8.290 nan 0.000 0.550 124 A N 0.288 123.020 122.820 -0.147 0.000 1.897 124 A HA 0.180 4.500 4.320 0.000 0.000 0.215 124 A C 1.691 179.266 177.584 -0.014 0.000 1.181 124 A CA 0.842 52.862 52.037 -0.029 0.000 0.620 124 A CB -0.080 18.924 19.000 0.007 0.000 0.821 124 A HN 0.356 nan 8.150 nan 0.000 0.443 128 W N 1.882 123.094 121.300 -0.146 0.000 2.338 128 W HA 0.063 4.725 4.660 0.003 0.000 0.304 128 W C -0.382 176.160 176.519 0.038 0.000 1.212 128 W CA 2.127 59.521 57.345 0.082 0.000 1.264 128 W CB -0.849 28.608 29.460 -0.007 0.000 1.142 128 W HN 0.285 nan 8.180 nan 0.000 0.512 129 P HA -0.232 nan 4.420 nan 0.000 0.216 129 P C 1.098 178.484 177.300 0.143 0.000 1.150 129 P CA 2.120 65.245 63.100 0.041 0.000 0.837 129 P CB -0.160 31.522 31.700 -0.030 0.000 0.786 130 Q N -1.698 118.131 119.800 0.048 0.000 2.079 130 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 130 Q C 2.131 178.285 176.000 0.256 0.000 0.974 130 Q CA 1.223 57.060 55.803 0.057 0.000 0.840 130 Q CB -0.660 28.014 28.738 -0.108 0.000 0.898 130 Q HN 0.323 nan 8.270 nan 0.000 0.430 131 F N -0.273 119.869 119.950 0.322 0.000 2.134 131 F HA -0.204 4.323 4.527 -0.001 0.000 0.299 131 F C 1.930 178.023 175.800 0.488 0.000 1.097 131 F CA 0.544 58.831 58.000 0.479 0.000 1.264 131 F CB -0.122 39.217 39.000 0.564 0.000 1.001 131 F HN 0.046 nan 8.300 nan 0.000 0.479 132 F N 0.415 120.605 119.950 0.400 0.000 2.146 132 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 132 F C 2.457 178.312 175.800 0.093 0.000 1.096 132 F CA 1.204 59.300 58.000 0.160 0.000 1.275 132 F CB -0.272 38.810 39.000 0.138 0.000 1.008 132 F HN -0.107 nan 8.300 nan 0.000 0.480 133 E N 1.047 121.440 120.200 0.321 0.000 2.058 133 E HA -0.219 4.131 4.350 0.000 0.000 0.194 133 E C 1.943 178.640 176.600 0.162 0.000 0.997 133 E CA 1.640 58.156 56.400 0.193 0.000 0.801 133 E CB -0.182 29.613 29.700 0.157 0.000 0.746 133 E HN 0.154 nan 8.360 nan 0.000 0.450 134 K N -0.231 120.305 120.400 0.226 0.000 2.147 134 K HA -0.142 4.179 4.320 0.000 0.000 0.205 134 K C 2.150 178.850 176.600 0.166 0.000 1.049 134 K CA 1.081 57.503 56.287 0.225 0.000 0.936 134 K CB -0.283 32.419 32.500 0.337 0.000 0.722 134 K HN 0.199 nan 8.250 nan 0.000 0.446 135 L N 1.938 123.192 121.223 0.052 0.000 2.027 135 L HA -0.124 4.216 4.340 0.000 0.000 0.206 135 L C 1.944 178.699 176.870 -0.191 0.000 1.074 135 L CA 1.779 56.452 54.840 -0.279 0.000 0.745 135 L CB -0.333 41.228 42.059 -0.829 0.000 0.898 135 L HN 0.105 nan 8.230 nan 0.000 0.433 136 E N -0.779 119.360 120.200 -0.101 0.000 2.077 136 E HA -0.272 4.078 4.350 0.000 0.000 0.193 136 E C 2.131 178.736 176.600 0.009 0.000 0.989 136 E CA 1.492 57.874 56.400 -0.029 0.000 0.800 136 E CB -0.150 29.574 29.700 0.040 0.000 0.746 136 E HN 0.665 nan 8.360 nan 0.000 0.452 137 Q N 0.310 120.129 119.800 0.033 0.000 2.124 137 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 137 Q C 2.311 178.324 176.000 0.021 0.000 0.977 137 Q CA 0.858 56.688 55.803 0.045 0.000 0.850 137 Q CB -0.111 28.667 28.738 0.066 0.000 0.901 137 Q HN 0.181 nan 8.270 nan 0.000 0.429 138 L N 0.551 121.775 121.223 0.002 0.000 1.994 138 L HA -0.158 4.182 4.340 0.000 0.000 0.208 138 L C 1.917 178.734 176.870 -0.090 0.000 1.071 138 L CA 1.648 56.477 54.840 -0.018 0.000 0.745 138 L CB -0.407 41.657 42.059 0.008 0.000 0.892 138 L HN 0.177 nan 8.230 nan 0.000 0.431 139 L N -0.542 120.570 121.223 -0.184 0.000 2.191 139 L HA -0.114 4.227 4.340 0.000 0.000 0.212 139 L C 0.855 177.534 176.870 -0.318 0.000 1.103 139 L CA 0.414 55.008 54.840 -0.411 0.000 0.769 139 L CB -0.800 40.837 42.059 -0.703 0.000 0.908 139 L HN 0.327 nan 8.230 nan 0.000 0.438 140 D N 0.000 120.377 120.400 -0.039 0.000 6.856 140 D HA 0.000 4.640 4.640 0.000 0.000 0.175 140 D CA 0.000 54.064 54.000 0.106 0.000 0.868 140 D CB 0.000 40.878 40.800 0.130 0.000 0.688 140 D HN 0.000 nan 8.370 nan 0.000 0.683